ACCESSION: MSBNK-LCSB-LU045505
RECORD_TITLE: Nomifensine; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 455
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6815
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6814
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Nomifensine
CH$NAME: 2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H18N2
CH$EXACT_MASS: 238.1470
CH$SMILES: CN1CC(C2=CC=CC=C2)C2=CC=CC(N)=C2C1
CH$IUPAC: InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3
CH$LINK: CAS
89664-18-6
CH$LINK: CHEBI
116225
CH$LINK: PUBCHEM
CID:4528
CH$LINK: INCHIKEY
XXPANQJNYNUNES-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4371
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.050 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 239.1543
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 35039134.3125
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-015c-2900000000-8cc123ac6680663fedcd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.07
65.0386 C5H5+ 1 65.0386 -0.26
68.0494 C4H6N+ 1 68.0495 -0.59
77.0385 C6H5+ 1 77.0386 -0.73
79.0542 C6H7+ 1 79.0542 -0.4
80.0495 C5H6N+ 1 80.0495 0.27
81.0573 C5H7N+ 1 81.0573 -0.23
90.0465 C7H6+ 1 90.0464 0.84
91.0543 C7H7+ 1 91.0542 0.27
92.0494 C6H6N+ 1 92.0495 -0.76
93.0574 C6H7N+ 1 93.0573 1.07
93.07 C7H9+ 1 93.0699 0.8
94.0651 C6H8N+ 1 94.0651 -0.22
103.0543 C8H7+ 1 103.0542 0.36
104.0494 C7H6N+ 1 104.0495 -0.97
105.0448 C6H5N2+ 1 105.0447 0.77
105.0699 C8H9+ 1 105.0699 0.21
106.0652 C7H8N+ 1 106.0651 0.34
107.073 C7H9N+ 1 107.073 0.52
108.0808 C7H10N+ 1 108.0808 0.48
115.0543 C9H7+ 1 115.0542 0.45
116.0493 C8H6N+ 1 116.0495 -1.34
117.0573 C8H7N+ 1 117.0573 0.21
117.0699 C9H9+ 1 117.0699 0.12
118.0651 C8H8N+ 1 118.0651 -0.15
119.0731 C8H9N+ 1 119.073 1.56
120.0808 C8H10N+ 1 120.0808 0.12
121.0887 C8H11N+ 1 121.0886 1.03
128.0387 C8H4N2+ 1 128.0369 14.29
128.0617 C10H8+ 1 128.0621 -2.56
129.0701 C10H9+ 1 129.0699 1.86
130.0652 C9H8N+ 1 130.0651 0.48
131.0604 C8H7N2+ 1 131.0604 0.52
131.0731 C9H9N+ 1 131.073 1.08
132.0686 C8H8N2+ 1 132.0682 2.74
132.0808 C9H10N+ 1 132.0808 0.17
133.076 C8H9N2+ 1 133.076 -0.47
133.0885 C9H11N+ 1 133.0886 -1.07
134.0965 C9H12N+ 1 134.0964 0.21
141.0697 C11H9+ 1 141.0699 -0.99
143.0726 C10H9N+ 1 143.073 -2.31
144.0808 C10H10N+ 1 144.0808 0.48
145.076 C9H9N2+ 1 145.076 -0.12
146.0839 C9H10N2+ 1 146.0838 0.11
147.0918 C9H11N2+ 1 147.0917 0.75
148.0997 C9H12N2+ 1 148.0995 1.59
152.039 C10H4N2+ 1 152.0369 13.56
152.0621 C12H8+ 1 152.0621 0.57
153.0699 C12H9+ 1 153.0699 -0.01
154.0653 C11H8N+ 1 154.0651 1.32
154.0775 C12H10+ 1 154.0777 -1.18
155.0852 C12H11+ 1 155.0855 -1.84
156.0809 C11H10N+ 1 156.0808 0.85
159.0916 C10H11N2+ 1 159.0917 -0.23
161.1075 C10H13N2+ 1 161.1073 0.95
165.0698 C13H9+ 1 165.0699 -0.34
166.0777 C13H10+ 1 166.0777 -0.05
167.0732 C12H9N+ 1 167.073 1.45
167.0855 C13H11+ 1 167.0855 -0.39
168.0808 C12H10N+ 1 168.0808 -0.08
176.0621 C14H8+ 1 176.0621 0.54
177.0701 C14H9+ 1 177.0699 1.16
178.0778 C14H10+ 1 178.0777 0.48
179.0856 C14H11+ 1 179.0855 0.33
180.0808 C13H10N+ 1 180.0808 0.1
181.0886 C13H11N+ 1 181.0886 -0.05
182.0964 C13H12N+ 1 182.0964 -0.03
189.0702 C15H9+ 1 189.0699 1.61
190.0776 C15H10+ 1 190.0777 -0.62
191.0856 C15H11+ 1 191.0855 0.44
192.0812 C14H10N+ 1 192.0808 2.06
192.0935 C15H12+ 1 192.0934 0.86
193.0887 C14H11N+ 1 193.0886 0.57
194.0966 C14H12N+ 1 194.0964 0.67
195.1043 C14H13N+ 1 195.1043 0.38
196.1122 C14H14N+ 1 196.1121 0.56
197.1198 C14H15N+ 1 197.1199 -0.27
198.1277 C14H16N+ 1 198.1277 -0.09
206.0965 C15H12N+ 1 206.0964 0.55
207.1041 C15H13N+ 1 207.1043 -0.75
208.1 C14H12N2+ 1 208.0995 2.3
208.112 C15H14N+ 1 208.1121 -0.21
209.1074 C14H13N2+ 1 209.1073 0.34
210.1279 C15H16N+ 1 210.1277 0.94
222.1279 C16H16N+ 1 222.1277 0.65
223.123 C15H15N2+ 1 223.123 0
223.1344 C16H17N+ 1 223.1356 -5.07
224.1314 C15H16N2+ 1 224.1308 2.61
237.1391 C16H17N2+ 1 237.1386 1.82
239.1543 C16H19N2+ 1 239.1543 0.26
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
53.0386 49418.4 13
65.0386 93123.8 25
68.0494 16371.4 4
77.0385 22468.3 6
79.0542 166280.2 45
80.0495 23025.8 6
81.0573 9577.9 2
90.0465 9899.5 2
91.0543 3616258.5 999
92.0494 9396.1 2
93.0574 40263.4 11
93.07 10626.6 2
94.0651 32373.4 8
103.0543 212595.1 58
104.0494 32185.7 8
105.0448 63979.8 17
105.0699 66303.2 18
106.0652 446466.8 123
107.073 33385.5 9
108.0808 21028.1 5
115.0543 500258.3 138
116.0493 10865.1 3
117.0573 543483.6 150
117.0699 27262.5 7
118.0651 3320474.8 917
119.0731 27973.8 7
120.0808 460802.4 127
121.0887 12000.6 3
128.0387 13790.3 3
128.0617 11496.1 3
129.0701 16522.2 4
130.0652 799434.9 220
131.0604 7660.9 2
131.0731 56208.1 15
132.0686 60915.5 16
132.0808 363355.1 100
133.076 95893.1 26
133.0885 7711 2
134.0965 13866.6 3
141.0697 32320 8
143.0726 9991.3 2
144.0808 14369.4 3
145.076 14962.5 4
146.0839 98604.8 27
147.0918 179736.5 49
148.0997 15664.4 4
152.039 6199.7 1
152.0621 17412.2 4
153.0699 31064.6 8
154.0653 14330.6 3
154.0775 9316.3 2
155.0852 26778 7
156.0809 11657.7 3
159.0916 77860.6 21
161.1075 7972.2 2
165.0698 90586.5 25
166.0777 70151.2 19
167.0732 42036.1 11
167.0855 48668 13
168.0808 22575.3 6
176.0621 6411.1 1
177.0701 26444.6 7
178.0778 835237.6 230
179.0856 675410.7 186
180.0808 890631.6 246
181.0886 1707206.4 471
182.0964 23897.8 6
189.0702 28044.6 7
190.0776 61011.5 16
191.0856 77878.7 21
192.0812 19281 5
192.0935 14598.4 4
193.0887 498422.1 137
194.0966 307719.9 85
195.1043 163725.9 45
196.1122 241995.1 66
197.1198 22178.4 6
198.1277 10918.3 3
206.0965 63918.6 17
207.1041 62951.3 17
208.1 16055.4 4
208.112 111914.8 30
209.1074 207524.3 57
210.1279 26479.6 7
222.1279 8569.3 2
223.123 54806.7 15
223.1344 7756.3 2
224.1314 37395 10
237.1391 28458.3 7
239.1543 27483.4 7
//
